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BDBM237659

E3L011541
Internal ID: BDB011541
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011541/BDB011541.sdf
Basic Properties
Compound ID
E3L011541
Internal ID
BDB011541
Molecular formula
C29H27BrN6O3
Molecular weight
587.478000
Exact mass
586.132801
XLogP
4.0681
TPSA
112.2800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 281.00000000 nM
2 activity record(s) imported
InChIKey
OGWWABSRIAKEMM-MBSDFSHPSA-N
SMILES
CCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(Br)cc3c2cnn3-c2ccccc2C#N)C1=O
Aliases
BDBM237659 (preferred) (2S)-N-[(3S)-5-[[6-bromo-1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(ethylamino)propanamide (source_name) BDBM237659 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM237659 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237659 Open - 10.7270/Q2X92968
PubChem CID90060741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(Br)cc3c2cnn3-c2ccccc2C#N)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011541/BDB011541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011541/BDB011541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011541/BDB011541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011541/BDB011541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011541/BDB011541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237659 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237659 IC50 281 nM Moderate DOI: 10.7270/Q2X92968 1